1-[4-(aminomethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 330310
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)C2CCC(CC2)CN)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)C1CCC(CC1)CN)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-2-8-17(16(21)22)9-3-10-19(12-17)15(20)14-6-4-13(11-18)5-7-14/h2,13-14H,1,3-12,18H2,(H,21,22)
• InChIKey: SJPDWGJNTQUKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(aminomethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2195973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55870306
• LogD (pH = 7.4): -0.5412042
• Log P: -0.54118997
• 摩尔折射率: 85.4943 cm^3
• 极化性: 33.594738 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.84
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5